2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile

C10H11FN2O2S — CID 81186604

IUPAC2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C10H11FN2O2S/c1-2-7(6-12)16(14,15)8-3-4-10(13)9(11)5-8/h3-5,7H,2,13H2,1H3
InChIKeyJEHYHMYKHKKRAP-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.48
Rot. Bonds3

About 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile

2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile (PubChem CID 81186604) has the molecular formula C10H11FN2O2S and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
PubChem CID81186604
Molecular FormulaC10H11FN2O2S
Molecular Weight242.27 g/mol
Exact Mass242.05
IUPAC Name2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C10H11FN2O2S/c1-2-7(6-12)16(14,15)8-3-4-10(13)9(11)5-8/h3-5,7H,2,13H2,1H3
InChIKeyJEHYHMYKHKKRAP-UHFFFAOYSA-N
XLogP1.48
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557
4-amino-3-fluoro-N-(1-thiophen-2-ylpropyl)benzenesulfonamide
CID 82844715
2-(5-amino-2-methylphenyl)sulfonylbutanenitrile
CID 81190446
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
CID 81182427
4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
CID 113474815
2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile
CID 107886675
4-amino-3-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 82843782
4-amino-N-(2-ethylhexyl)-3-fluorobenzenesulfonamide
CID 107819740
2-fluoro-4-(4-methylpentylsulfonyl)aniline
CID 83163544
4-amino-N-(2,6-difluorophenyl)-3-fluorobenzenesulfonamide
CID 82843706

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile (CID 81186604) is 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile?
The InChIKey is JEHYHMYKHKKRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2S/c1-2-7(6-12)16(14,15)8-3-4-10(13)9(11)5-8/h3-5,7H,2,13H2,1H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile?
2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile has a molecular weight of 242.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile is sourced from PubChem (CID 81186604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).